AFN-002249
testedSeries A · 2-anilino-4-arylpyrimidinesC21H18ClN5O1 batch · 3 results
Structure
- Canonical SMILES
- N#Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
- Formula
- C21H18ClN5O
- InChIKey
- YBROWUBUHQIOHY-UHFFFAOYSA-N
- Series
- A · 2-anilino-4-arylpyrimidines
- R1
- morpholin-4-yl
- R2
- Cl
- Ar
- 3-CN-phenyl
- Registered
- 2026-06-01 09:00:00 UTC by hnakamura
Assay results
| Assay | Target | pIC50 | Fit | Curve |
|---|---|---|---|---|
| ASY-EGFR-TM-03 | EGFR L858R/T790M | 7.62 | Approved · locked | CRV-2026-00417-013 |
| ASY-EGFR-WT-02 | EGFR WT | 6.13 | Approved · locked | CRV-2026-00456-013 |
| ASY-H1975-01 | H1975 cells | 6.71 | Approved · locked | CRV-2026-00509-005 |
Batches
| Batch | Amount (mg) | Purity (%) | Made on |
|---|---|---|---|
| AFN-002249-01 | 39.0 | 95.3 | 2026-07-27 |
Calculated properties
- MW (g/mol)
- 391.9≤ 500
- cLogP
- 4.25≤ 4
- TPSA (Ų)
- 74.160–110 Ų
- HBD
- 1
- HBA
- 6
- Rotatable bonds
- 4
- Aromatic rings
- 3
- Heavy atoms
- 28
- Fsp³
- 0.19
RDKit 2025.09.2, offline at build time. Amber marks a value outside its MPO threshold.
ADMET (pred.)
- hERG pIC50
- 5.21≤ 5
- Solubility (µM)
- 4.1≥ 50 µM
- Clint (µL/min/mg)
- 43.7≤ 20
- Caco-2 Papp (×10⁻⁶ cm/s)
- 15.3
affinis-mock-admet 0.1.0 — a simulated model, deterministic in the structure. No value here was measured.
Audit trail — AFN-002249
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